REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1c6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.789 176.300 -0.852 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.881 0.000 0.988 1 M CB 0.000 31.645 32.600 -1.591 0.000 1.302 2 N N 2.122 120.394 118.700 -0.713 0.000 3.106 2 N HA 0.451 5.190 4.740 -0.001 0.000 0.253 2 N C -0.114 175.237 175.510 -0.266 0.000 1.506 2 N CA -0.675 52.184 53.050 -0.318 0.000 0.876 2 N CB 0.226 38.680 38.487 -0.055 0.000 1.452 2 N HN 0.594 nan 8.380 nan 0.000 0.542 3 I N -0.247 120.278 120.570 -0.074 0.000 2.194 3 I HA -0.081 4.088 4.170 -0.001 0.000 0.246 3 I C 1.212 177.172 176.117 -0.263 0.000 1.093 3 I CA 1.565 62.760 61.300 -0.175 0.000 1.355 3 I CB -0.507 37.352 38.000 -0.236 0.000 1.046 3 I HN 0.591 nan 8.210 nan 0.000 0.413 4 F N 0.920 120.794 119.950 -0.126 0.000 2.113 4 F HA -0.161 4.366 4.527 -0.001 0.000 0.297 4 F C 2.529 178.372 175.800 0.073 0.000 1.103 4 F CA 1.907 59.883 58.000 -0.041 0.000 1.248 4 F CB -0.764 38.192 39.000 -0.074 0.000 0.999 4 F HN 0.115 nan 8.300 nan 0.000 0.475 5 E N -0.253 120.017 120.200 0.116 0.000 2.150 5 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 5 E C 2.189 178.732 176.600 -0.094 0.000 0.985 5 E CA 1.051 57.450 56.400 -0.002 0.000 0.814 5 E CB -0.261 29.360 29.700 -0.132 0.000 0.752 5 E HN 0.422 nan 8.360 nan 0.000 0.466 6 M N 0.652 120.112 119.600 -0.233 0.000 2.086 6 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 6 M C 2.013 178.231 176.300 -0.137 0.000 1.067 6 M CA 1.504 56.588 55.300 -0.360 0.000 1.116 6 M CB 0.054 32.388 32.600 -0.443 0.000 1.348 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.303 120.871 121.223 -0.082 0.000 2.217 7 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 7 L C 2.554 179.381 176.870 -0.071 0.000 1.107 7 L CA 0.810 55.600 54.840 -0.084 0.000 0.783 7 L CB -0.512 41.421 42.059 -0.210 0.000 0.919 7 L HN 0.320 nan 8.230 nan 0.000 0.442 8 R N 0.725 121.217 120.500 -0.013 0.000 2.115 8 R HA -0.118 4.221 4.340 -0.001 0.000 0.230 8 R C 1.946 178.217 176.300 -0.048 0.000 1.111 8 R CA 1.518 57.549 56.100 -0.114 0.000 0.976 8 R CB -0.379 29.900 30.300 -0.035 0.000 0.870 8 R HN 0.282 nan 8.270 nan 0.000 0.445 9 I N 0.145 120.726 120.570 0.018 0.000 2.333 9 I HA -0.167 4.002 4.170 -0.001 0.000 0.246 9 I C 1.308 177.475 176.117 0.085 0.000 1.106 9 I CA 1.245 62.586 61.300 0.068 0.000 1.411 9 I CB -0.156 37.945 38.000 0.169 0.000 1.082 9 I HN 0.155 nan 8.210 nan 0.000 0.420 10 D N 0.400 120.874 120.400 0.123 0.000 2.224 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 10 D C 1.980 178.328 176.300 0.080 0.000 0.965 10 D CA 1.011 55.087 54.000 0.126 0.000 0.852 10 D CB 0.048 40.955 40.800 0.179 0.000 0.947 10 D HN 0.307 nan 8.370 nan 0.000 0.494 11 E N -0.143 120.081 120.200 0.039 0.000 2.389 11 E HA 0.215 4.565 4.350 -0.001 0.000 0.199 11 E C 1.365 177.972 176.600 0.012 0.000 0.978 11 E CA 0.445 56.882 56.400 0.063 0.000 0.912 11 E CB 0.816 30.556 29.700 0.066 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.635 110.409 108.800 -0.044 0.000 2.698 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.233 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.233 12 G C -0.876 173.963 174.900 -0.102 0.000 1.352 12 G CA -0.066 44.987 45.100 -0.077 0.000 0.879 12 G HN 0.199 nan 8.290 nan 0.000 0.567 13 L N -0.225 120.934 121.223 -0.106 0.000 2.476 13 L HA 0.861 5.200 4.340 -0.001 0.000 0.269 13 L C -0.244 176.572 176.870 -0.090 0.000 0.965 13 L CA -0.633 54.158 54.840 -0.081 0.000 0.845 13 L CB 1.788 43.803 42.059 -0.072 0.000 1.259 13 L HN 0.822 nan 8.230 nan 0.000 0.403 14 R N 5.295 125.763 120.500 -0.052 0.000 2.575 14 R HA 0.504 4.843 4.340 -0.001 0.000 0.293 14 R C 0.005 176.359 176.300 0.091 0.000 0.983 14 R CA -0.697 55.372 56.100 -0.051 0.000 0.887 14 R CB 1.954 32.087 30.300 -0.277 0.000 1.184 14 R HN 0.720 nan 8.270 nan 0.000 0.445 15 L N 1.081 122.342 121.223 0.062 0.000 2.592 15 L HA 0.209 4.548 4.340 -0.001 0.000 0.227 15 L C 0.718 177.644 176.870 0.093 0.000 1.127 15 L CA 0.532 55.416 54.840 0.074 0.000 0.884 15 L CB -0.004 42.079 42.059 0.039 0.000 1.065 15 L HN 0.297 nan 8.230 nan 0.000 0.457 16 K N 1.184 121.661 120.400 0.127 0.000 2.318 16 K HA 0.407 4.726 4.320 -0.001 0.000 0.249 16 K C -0.395 176.334 176.600 0.214 0.000 0.942 16 K CA -0.853 55.512 56.287 0.129 0.000 0.808 16 K CB 2.223 34.780 32.500 0.094 0.000 1.189 16 K HN -0.134 nan 8.250 nan 0.000 0.428 17 I N 4.677 125.338 120.570 0.152 0.000 2.845 17 I HA -0.137 4.033 4.170 -0.001 0.000 0.296 17 I C 0.078 176.358 176.117 0.270 0.000 1.216 17 I CA 0.624 62.016 61.300 0.153 0.000 1.438 17 I CB -0.188 37.843 38.000 0.050 0.000 1.342 17 I HN 0.543 nan 8.210 nan 0.000 0.577 18 Y N 4.383 124.789 120.300 0.176 0.000 2.677 18 Y HA 0.656 5.205 4.550 -0.001 0.000 0.334 18 Y C -1.150 174.849 175.900 0.165 0.000 1.154 18 Y CA -1.570 56.622 58.100 0.152 0.000 1.070 18 Y CB 0.943 39.457 38.460 0.090 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.475 19 K N 1.896 122.420 120.400 0.207 0.000 2.182 19 K HA 0.239 4.558 4.320 -0.001 0.000 0.262 19 K C -1.004 175.664 176.600 0.113 0.000 0.957 19 K CA -0.868 55.414 56.287 -0.009 0.000 0.842 19 K CB 1.402 33.835 32.500 -0.112 0.000 1.099 19 K HN 0.857 nan 8.250 nan 0.000 0.438 20 D N 0.319 120.715 120.400 -0.007 0.000 2.440 20 D HA -0.059 4.581 4.640 -0.001 0.000 0.269 20 D C 1.141 177.447 176.300 0.011 0.000 1.249 20 D CA -0.222 53.833 54.000 0.092 0.000 1.055 20 D CB 0.046 40.893 40.800 0.078 0.000 1.104 20 D HN 0.566 nan 8.370 nan 0.000 0.561 21 T N -2.942 111.632 114.554 0.033 0.000 2.929 21 T HA -0.140 4.209 4.350 -0.001 0.000 0.271 21 T C 1.008 175.653 174.700 -0.093 0.000 1.085 21 T CA 0.957 63.051 62.100 -0.009 0.000 1.125 21 T CB -0.243 68.642 68.868 0.028 0.000 0.874 21 T HN 0.421 nan 8.240 nan 0.000 0.494 22 E N 0.816 120.900 120.200 -0.194 0.000 2.474 22 E HA 0.265 4.614 4.350 -0.001 0.000 0.195 22 E C 1.555 177.763 176.600 -0.652 0.000 1.039 22 E CA 0.507 56.662 56.400 -0.409 0.000 0.881 22 E CB 0.224 29.606 29.700 -0.531 0.000 0.970 22 E HN 0.734 nan 8.360 nan 0.000 0.486 23 G N 1.253 109.777 108.800 -0.460 0.000 2.141 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 23 G C -0.328 174.306 174.900 -0.444 0.000 0.982 23 G CA -0.060 44.798 45.100 -0.403 0.000 0.662 23 G HN 0.135 nan 8.290 nan 0.000 0.527 24 Y N -0.435 119.753 120.300 -0.187 0.000 2.361 24 Y HA 0.653 5.202 4.550 -0.001 0.000 0.332 24 Y C 0.654 176.411 175.900 -0.239 0.000 1.101 24 Y CA -2.186 55.778 58.100 -0.226 0.000 1.137 24 Y CB 0.543 38.935 38.460 -0.114 0.000 1.207 24 Y HN 0.146 nan 8.280 nan 0.000 0.463 25 Y N 1.450 121.805 120.300 0.092 0.000 2.632 25 Y HA 0.260 4.809 4.550 -0.001 0.000 0.329 25 Y C 0.661 176.477 175.900 -0.141 0.000 1.174 25 Y CA 0.224 58.296 58.100 -0.047 0.000 1.469 25 Y CB 0.105 38.555 38.460 -0.016 0.000 1.242 25 Y HN 0.529 nan 8.280 nan 0.000 0.540 26 T N 4.387 118.840 114.554 -0.168 0.000 2.841 26 T HA 0.724 5.074 4.350 -0.001 0.000 0.296 26 T C -1.253 173.196 174.700 -0.418 0.000 1.166 26 T CA -0.724 61.160 62.100 -0.359 0.000 1.007 26 T CB 2.131 70.608 68.868 -0.651 0.000 1.253 26 T HN 0.499 nan 8.240 nan 0.000 0.511 27 I N -0.585 119.923 120.570 -0.104 0.000 3.093 27 I HA 0.577 4.746 4.170 -0.001 0.000 0.308 27 I C 0.530 176.836 176.117 0.314 0.000 1.303 27 I CA 0.360 61.758 61.300 0.163 0.000 0.975 27 I CB 1.630 39.715 38.000 0.141 0.000 1.286 27 I HN 0.929 nan 8.210 nan 0.000 0.459 28 G N 4.352 113.341 108.800 0.316 0.000 2.556 28 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.283 28 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.283 28 G C -0.073 174.945 174.900 0.196 0.000 1.177 28 G CA 0.319 45.542 45.100 0.206 0.000 0.978 28 G HN 0.748 nan 8.290 nan 0.000 0.554 29 I N 2.774 123.410 120.570 0.111 0.000 2.234 29 I HA 0.464 4.634 4.170 -0.001 0.000 0.287 29 I C 1.455 177.704 176.117 0.219 0.000 1.131 29 I CA 0.892 62.175 61.300 -0.028 0.000 1.335 29 I CB 0.062 37.713 38.000 -0.582 0.000 1.511 29 I HN 1.795 nan 8.210 nan 0.000 0.588 30 G N 2.553 111.558 108.800 0.341 0.000 2.160 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.251 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.251 30 G C 0.179 175.244 174.900 0.274 0.000 1.008 30 G CA -0.003 45.329 45.100 0.388 0.000 0.724 30 G HN 0.731 nan 8.290 nan 0.000 0.514 31 H N -0.257 118.908 119.070 0.158 0.000 2.911 31 H HA 0.538 5.093 4.556 -0.001 0.000 0.273 31 H C 0.712 176.032 175.328 -0.013 0.000 1.157 31 H CA -0.757 55.326 56.048 0.057 0.000 1.402 31 H CB 0.373 30.192 29.762 0.095 0.000 1.463 31 H HN 0.399 nan 8.280 nan 0.000 0.475 32 L N 5.409 126.373 121.223 -0.432 0.000 2.455 32 L HA 0.062 4.401 4.340 -0.001 0.000 0.272 32 L C -0.156 176.523 176.870 -0.318 0.000 1.174 32 L CA 0.451 55.118 54.840 -0.290 0.000 0.869 32 L CB 0.366 42.288 42.059 -0.228 0.000 1.130 32 L HN 0.866 nan 8.230 nan 0.000 0.474 33 L N 3.015 124.172 121.223 -0.109 0.000 2.286 33 L HA 0.281 4.620 4.340 -0.001 0.000 0.203 33 L C 0.745 177.591 176.870 -0.039 0.000 1.068 33 L CA 0.666 55.490 54.840 -0.026 0.000 0.811 33 L CB 0.059 42.150 42.059 0.054 0.000 0.989 33 L HN 0.808 nan 8.230 nan 0.000 0.467 34 T N -1.807 112.732 114.554 -0.026 0.000 2.893 34 T HA 0.178 4.527 4.350 -0.001 0.000 0.337 34 T C -0.469 174.173 174.700 -0.098 0.000 1.587 34 T CA -0.656 61.413 62.100 -0.052 0.000 1.066 34 T CB 1.350 70.231 68.868 0.021 0.000 1.414 34 T HN -0.004 nan 8.240 nan 0.000 0.488 35 K N 1.089 121.345 120.400 -0.240 0.000 2.426 35 K HA 0.162 4.482 4.320 -0.001 0.000 0.193 35 K C 1.017 177.578 176.600 -0.064 0.000 1.028 35 K CA -0.004 56.023 56.287 -0.434 0.000 1.047 35 K CB 0.276 32.370 32.500 -0.676 0.000 0.821 35 K HN 0.498 nan 8.250 nan 0.000 0.513 36 S N 2.370 118.078 115.700 0.015 0.000 2.564 36 S HA 0.105 4.574 4.470 -0.001 0.000 0.278 36 S C -1.636 173.076 174.600 0.188 0.000 1.333 36 S CA -1.287 56.964 58.200 0.084 0.000 1.048 36 S CB 0.816 64.051 63.200 0.059 0.000 0.900 36 S HN -0.056 nan 8.310 nan 0.000 0.505 37 P HA 0.060 nan 4.420 nan 0.000 0.237 37 P C 0.211 177.691 177.300 0.300 0.000 1.178 37 P CA 0.245 63.457 63.100 0.187 0.000 0.766 37 P CB -0.093 31.671 31.700 0.106 0.000 0.876 38 S N 0.292 116.131 115.700 0.231 0.000 2.465 38 S HA 0.190 4.659 4.470 -0.001 0.000 0.279 38 S C 1.031 175.650 174.600 0.032 0.000 1.201 38 S CA -0.696 57.588 58.200 0.141 0.000 1.053 38 S CB 0.177 63.411 63.200 0.057 0.000 0.953 38 S HN -0.107 nan 8.310 nan 0.000 0.488 39 L N 6.081 127.250 121.223 -0.091 0.000 2.217 39 L HA 0.061 4.401 4.340 -0.001 0.000 0.211 39 L C 1.886 178.591 176.870 -0.274 0.000 1.107 39 L CA 1.635 56.206 54.840 -0.448 0.000 0.783 39 L CB -0.456 41.401 42.059 -0.337 0.000 0.919 39 L HN 0.663 nan 8.230 nan 0.000 0.442 40 N N 0.175 118.798 118.700 -0.128 0.000 2.142 40 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 40 N C 1.855 177.317 175.510 -0.081 0.000 1.023 40 N CA 1.394 54.391 53.050 -0.088 0.000 0.852 40 N CB -0.282 38.179 38.487 -0.043 0.000 0.998 40 N HN 0.501 nan 8.380 nan 0.000 0.424 41 A N 1.370 124.152 122.820 -0.062 0.000 1.908 41 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 41 A C 2.415 179.962 177.584 -0.061 0.000 1.181 41 A CA 1.976 53.990 52.037 -0.039 0.000 0.627 41 A CB -0.775 18.223 19.000 -0.004 0.000 0.818 41 A HN 0.327 nan 8.150 nan 0.000 0.445 42 A N -0.312 122.431 122.820 -0.129 0.000 1.877 42 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 42 A C 2.117 179.630 177.584 -0.117 0.000 1.186 42 A CA 1.929 53.876 52.037 -0.150 0.000 0.620 42 A CB -0.461 18.295 19.000 -0.407 0.000 0.822 42 A HN 0.540 nan 8.150 nan 0.000 0.443 43 K N -0.510 119.805 120.400 -0.142 0.000 2.097 43 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 43 K C 2.476 179.047 176.600 -0.049 0.000 1.049 43 K CA 1.347 57.581 56.287 -0.088 0.000 0.933 43 K CB -0.205 32.244 32.500 -0.084 0.000 0.717 43 K HN 0.451 nan 8.250 nan 0.000 0.442 44 S N 0.820 116.492 115.700 -0.046 0.000 2.348 44 S HA -0.158 4.311 4.470 -0.001 0.000 0.221 44 S C 1.792 176.384 174.600 -0.014 0.000 1.033 44 S CA 1.234 59.419 58.200 -0.026 0.000 1.010 44 S CB -0.101 63.086 63.200 -0.023 0.000 0.891 44 S HN 0.208 nan 8.310 nan 0.000 0.442 45 E N 0.843 121.037 120.200 -0.011 0.000 2.110 45 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 45 E C 2.094 178.707 176.600 0.022 0.000 0.988 45 E CA 0.825 57.231 56.400 0.010 0.000 0.804 45 E CB -0.630 29.081 29.700 0.017 0.000 0.745 45 E HN 0.466 nan 8.360 nan 0.000 0.458 46 L N 1.879 123.108 121.223 0.011 0.000 2.046 46 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 46 L C 1.510 178.381 176.870 0.002 0.000 1.077 46 L CA 1.935 56.785 54.840 0.016 0.000 0.747 46 L CB -0.446 41.616 42.059 0.005 0.000 0.896 46 L HN -0.098 nan 8.230 nan 0.000 0.432 47 D N -0.480 119.917 120.400 -0.005 0.000 2.144 47 D HA -0.206 4.434 4.640 -0.001 0.000 0.200 47 D C 2.125 178.422 176.300 -0.004 0.000 0.978 47 D CA 1.305 55.301 54.000 -0.006 0.000 0.833 47 D CB -0.057 40.737 40.800 -0.009 0.000 0.961 47 D HN 0.432 nan 8.370 nan 0.000 0.470 48 K N 0.695 121.095 120.400 -0.001 0.000 2.097 48 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 48 K C 1.889 178.491 176.600 0.003 0.000 1.050 48 K CA 1.259 57.547 56.287 0.002 0.000 0.938 48 K CB 0.013 32.516 32.500 0.006 0.000 0.718 48 K HN 0.017 nan 8.250 nan 0.000 0.442 49 A N 0.808 123.631 122.820 0.005 0.000 1.968 49 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 49 A C 1.899 179.466 177.584 -0.029 0.000 1.169 49 A CA 0.898 52.930 52.037 -0.009 0.000 0.638 49 A CB -0.204 18.786 19.000 -0.016 0.000 0.812 49 A HN 0.301 nan 8.150 nan 0.000 0.446 50 I N -1.610 118.945 120.570 -0.024 0.000 3.035 50 I HA 0.130 4.300 4.170 -0.001 0.000 0.271 50 I C 1.743 177.853 176.117 -0.012 0.000 1.190 50 I CA 1.407 62.694 61.300 -0.022 0.000 1.472 50 I CB -1.284 36.705 38.000 -0.018 0.000 1.116 50 I HN 0.501 nan 8.210 nan 0.000 0.443 51 G N 2.825 111.621 108.800 -0.008 0.000 2.130 51 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 51 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 51 G C 0.315 175.212 174.900 -0.005 0.000 0.999 51 G CA 0.362 45.459 45.100 -0.005 0.000 0.686 51 G HN 0.596 nan 8.290 nan 0.000 0.515 52 R N -2.217 118.280 120.500 -0.005 0.000 2.741 52 R HA 0.504 4.843 4.340 -0.001 0.000 0.274 52 R C -1.223 175.075 176.300 -0.005 0.000 1.029 52 R CA -1.036 55.062 56.100 -0.004 0.000 0.880 52 R CB 0.133 30.431 30.300 -0.003 0.000 1.264 52 R HN 0.003 nan 8.270 nan 0.000 0.465 53 N N 0.611 119.308 118.700 -0.004 0.000 2.415 53 N HA 0.076 4.815 4.740 -0.001 0.000 0.250 53 N C 0.439 175.946 175.510 -0.005 0.000 1.127 53 N CA 0.228 53.275 53.050 -0.006 0.000 0.945 53 N CB 1.352 39.836 38.487 -0.005 0.000 1.196 53 N HN 0.668 nan 8.380 nan 0.000 0.499 54 T N -0.302 114.249 114.554 -0.005 0.000 3.057 54 T HA 0.040 4.389 4.350 -0.001 0.000 0.254 54 T C 0.945 175.644 174.700 -0.002 0.000 1.094 54 T CA 0.015 62.114 62.100 -0.002 0.000 1.088 54 T CB -0.115 68.752 68.868 -0.001 0.000 0.934 54 T HN 0.515 nan 8.240 nan 0.000 0.497 55 N N 0.822 119.517 118.700 -0.007 0.000 2.741 55 N HA -0.178 4.561 4.740 -0.001 0.000 0.251 55 N C 1.004 176.510 175.510 -0.007 0.000 1.112 55 N CA 1.552 54.597 53.050 -0.008 0.000 0.750 55 N CB -1.547 36.938 38.487 -0.004 0.000 1.119 55 N HN 1.158 nan 8.380 nan 0.000 0.561 56 G N -3.194 105.601 108.800 -0.008 0.000 2.176 56 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.253 56 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.253 56 G C -0.115 174.797 174.900 0.021 0.000 0.979 56 G CA 0.319 45.417 45.100 -0.003 0.000 0.641 56 G HN 0.904 nan 8.290 nan 0.000 0.530 57 V N 1.940 121.865 119.914 0.019 0.000 2.735 57 V HA 0.811 4.930 4.120 -0.001 0.000 0.310 57 V C 0.404 176.513 176.094 0.024 0.000 1.061 57 V CA -0.368 61.949 62.300 0.028 0.000 0.913 57 V CB 1.952 33.789 31.823 0.023 0.000 1.005 57 V HN 0.758 nan 8.190 nan 0.000 0.428 58 I N 0.722 121.311 120.570 0.031 0.000 3.145 58 I HA 0.872 5.041 4.170 -0.001 0.000 0.313 58 I C 0.176 176.307 176.117 0.024 0.000 1.122 58 I CA -0.639 60.676 61.300 0.024 0.000 0.987 58 I CB 2.518 40.533 38.000 0.026 0.000 1.236 58 I HN 0.655 nan 8.210 nan 0.000 0.453 59 T N -1.144 113.420 114.554 0.018 0.000 2.862 59 T HA 0.300 4.649 4.350 -0.001 0.000 0.276 59 T C 0.817 175.530 174.700 0.021 0.000 0.974 59 T CA -0.451 61.659 62.100 0.016 0.000 0.966 59 T CB 1.727 70.602 68.868 0.011 0.000 1.072 59 T HN 0.905 nan 8.240 nan 0.000 0.538 60 K N 0.074 120.484 120.400 0.017 0.000 2.063 60 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 60 K C 1.486 178.102 176.600 0.027 0.000 1.048 60 K CA 1.948 58.246 56.287 0.019 0.000 0.928 60 K CB -0.385 32.121 32.500 0.011 0.000 0.713 60 K HN 0.594 nan 8.250 nan 0.000 0.442 61 D N 0.721 121.134 120.400 0.020 0.000 2.117 61 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 61 D C 1.744 178.062 176.300 0.030 0.000 0.987 61 D CA 1.208 55.221 54.000 0.023 0.000 0.829 61 D CB -0.067 40.740 40.800 0.012 0.000 0.961 61 D HN 0.387 nan 8.370 nan 0.000 0.460 62 E N 0.367 120.581 120.200 0.023 0.000 2.072 62 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 62 E C 2.100 178.719 176.600 0.030 0.000 0.985 62 E CA 0.882 57.293 56.400 0.019 0.000 0.801 62 E CB -0.017 29.689 29.700 0.010 0.000 0.750 62 E HN 0.186 nan 8.360 nan 0.000 0.452 63 A N 1.356 124.202 122.820 0.043 0.000 1.908 63 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 63 A C 1.916 179.574 177.584 0.124 0.000 1.181 63 A CA 1.592 53.669 52.037 0.067 0.000 0.627 63 A CB -0.443 18.592 19.000 0.058 0.000 0.818 63 A HN 0.170 nan 8.150 nan 0.000 0.445 64 E N -0.673 119.600 120.200 0.121 0.000 2.153 64 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 64 E C 2.079 178.800 176.600 0.201 0.000 0.988 64 E CA 1.301 57.818 56.400 0.195 0.000 0.811 64 E CB -0.085 29.689 29.700 0.123 0.000 0.746 64 E HN 0.657 nan 8.360 nan 0.000 0.466 65 K N 0.848 121.317 120.400 0.115 0.000 2.025 65 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 65 K C 2.117 178.782 176.600 0.108 0.000 1.049 65 K CA 0.846 57.185 56.287 0.088 0.000 0.933 65 K CB -0.022 32.502 32.500 0.040 0.000 0.714 65 K HN 0.071 nan 8.250 nan 0.000 0.438 66 L N 0.285 121.558 121.223 0.083 0.000 2.042 66 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 66 L C 2.461 179.487 176.870 0.260 0.000 1.076 66 L CA 1.095 55.964 54.840 0.048 0.000 0.749 66 L CB -0.517 41.459 42.059 -0.139 0.000 0.893 66 L HN 0.241 nan 8.230 nan 0.000 0.432 67 F N 1.063 121.110 119.950 0.162 0.000 2.134 67 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 67 F C 2.443 178.433 175.800 0.318 0.000 1.097 67 F CA 1.409 59.578 58.000 0.283 0.000 1.264 67 F CB -0.614 38.540 39.000 0.257 0.000 1.001 67 F HN 0.106 nan 8.300 nan 0.000 0.479 68 N N 0.305 119.161 118.700 0.261 0.000 2.120 68 N HA -0.208 4.532 4.740 -0.001 0.000 0.188 68 N C 1.858 177.448 175.510 0.133 0.000 1.024 68 N CA 1.557 54.710 53.050 0.171 0.000 0.852 68 N CB -0.222 38.333 38.487 0.112 0.000 1.003 68 N HN 0.518 nan 8.380 nan 0.000 0.424 69 Q N 0.249 120.130 119.800 0.134 0.000 2.084 69 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 69 Q C 1.172 177.242 176.000 0.117 0.000 0.978 69 Q CA 1.097 56.962 55.803 0.103 0.000 0.844 69 Q CB 0.065 28.855 28.738 0.087 0.000 0.898 69 Q HN 0.301 nan 8.270 nan 0.000 0.426 70 D N -0.303 120.214 120.400 0.195 0.000 2.144 70 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 70 D C 1.917 178.337 176.300 0.200 0.000 0.978 70 D CA 0.762 54.881 54.000 0.198 0.000 0.833 70 D CB -0.008 40.982 40.800 0.316 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 1.243 121.239 119.914 0.137 0.000 2.307 71 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 71 V C 2.231 178.301 176.094 -0.040 0.000 1.045 71 V CA 1.608 63.874 62.300 -0.056 0.000 1.024 71 V CB -0.356 31.130 31.823 -0.561 0.000 0.651 71 V HN 0.127 nan 8.190 nan 0.000 0.449 72 D N 0.334 120.733 120.400 -0.001 0.000 2.116 72 D HA -0.195 4.444 4.640 -0.001 0.000 0.193 72 D C 2.196 178.494 176.300 -0.002 0.000 0.998 72 D CA 1.874 55.880 54.000 0.010 0.000 0.836 72 D CB -0.024 40.800 40.800 0.040 0.000 0.951 72 D HN 0.386 nan 8.370 nan 0.000 0.449 73 A N 0.852 123.680 122.820 0.012 0.000 1.908 73 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 73 A C 2.413 179.983 177.584 -0.024 0.000 1.181 73 A CA 2.566 54.600 52.037 -0.005 0.000 0.627 73 A CB -0.843 18.157 19.000 0.001 0.000 0.818 73 A HN 0.321 nan 8.150 nan 0.000 0.445 74 A N -0.535 122.282 122.820 -0.005 0.000 1.883 74 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 74 A C 2.242 179.787 177.584 -0.065 0.000 1.186 74 A CA 1.920 53.952 52.037 -0.008 0.000 0.624 74 A CB -1.041 18.010 19.000 0.085 0.000 0.822 74 A HN 0.431 nan 8.150 nan 0.000 0.444 75 V N 0.028 119.894 119.914 -0.080 0.000 2.343 75 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 75 V C 2.630 178.618 176.094 -0.177 0.000 1.051 75 V CA 2.292 64.495 62.300 -0.161 0.000 1.036 75 V CB -0.863 30.893 31.823 -0.111 0.000 0.654 75 V HN 0.528 nan 8.190 nan 0.000 0.451 76 R N 0.157 120.597 120.500 -0.100 0.000 2.120 76 R HA -0.084 4.256 4.340 -0.001 0.000 0.234 76 R C 2.476 178.722 176.300 -0.090 0.000 1.123 76 R CA 1.332 57.382 56.100 -0.085 0.000 0.975 76 R CB -0.776 29.496 30.300 -0.047 0.000 0.866 76 R HN 0.597 nan 8.270 nan 0.000 0.446 77 G N 1.291 110.041 108.800 -0.084 0.000 2.421 77 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G C 1.448 176.290 174.900 -0.096 0.000 1.171 77 G CA 0.543 45.598 45.100 -0.076 0.000 0.775 77 G HN 0.149 nan 8.290 nan 0.000 0.543 78 I N 0.458 120.942 120.570 -0.143 0.000 2.127 78 I HA -0.173 3.996 4.170 -0.001 0.000 0.241 78 I C 2.663 178.672 176.117 -0.180 0.000 1.075 78 I CA 0.958 62.148 61.300 -0.185 0.000 1.334 78 I CB -0.167 37.616 38.000 -0.362 0.000 1.040 78 I HN 0.129 nan 8.210 nan 0.000 0.405 79 L N -0.128 120.965 121.223 -0.217 0.000 2.275 79 L HA -0.140 4.199 4.340 -0.001 0.000 0.215 79 L C 2.382 179.207 176.870 -0.075 0.000 1.119 79 L CA 1.006 55.760 54.840 -0.145 0.000 0.790 79 L CB -0.503 41.476 42.059 -0.134 0.000 0.919 79 L HN 0.196 nan 8.230 nan 0.000 0.443 80 R N -0.557 119.900 120.500 -0.070 0.000 2.280 80 R HA 0.058 4.397 4.340 -0.001 0.000 0.195 80 R C 0.674 176.954 176.300 -0.034 0.000 0.935 80 R CA -0.095 55.979 56.100 -0.043 0.000 1.033 80 R CB -0.015 30.261 30.300 -0.040 0.000 0.964 80 R HN 0.239 nan 8.270 nan 0.000 0.489 81 N N 0.754 119.430 118.700 -0.040 0.000 2.419 81 N HA 0.095 4.834 4.740 -0.001 0.000 0.264 81 N C 0.424 175.926 175.510 -0.012 0.000 1.031 81 N CA 0.084 53.119 53.050 -0.025 0.000 0.951 81 N CB 1.765 40.234 38.487 -0.029 0.000 1.101 81 N HN 0.004 nan 8.380 nan 0.000 0.488 82 A N 4.778 127.594 122.820 -0.005 0.000 2.019 82 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 82 A C 1.892 179.482 177.584 0.009 0.000 1.164 82 A CA 1.196 53.234 52.037 0.002 0.000 0.644 82 A CB -0.060 18.941 19.000 0.002 0.000 0.805 82 A HN 0.739 nan 8.150 nan 0.000 0.449 83 K N -0.740 119.665 120.400 0.008 0.000 2.243 83 K HA 0.160 4.479 4.320 -0.001 0.000 0.201 83 K C 1.664 178.278 176.600 0.023 0.000 1.051 83 K CA 0.683 56.979 56.287 0.015 0.000 0.970 83 K CB -0.126 32.383 32.500 0.015 0.000 0.755 83 K HN 0.502 nan 8.250 nan 0.000 0.465 84 L N 0.594 121.827 121.223 0.018 0.000 2.168 84 L HA -0.004 4.335 4.340 -0.001 0.000 0.203 84 L C 2.532 179.440 176.870 0.062 0.000 1.078 84 L CA 0.643 55.503 54.840 0.032 0.000 0.780 84 L CB -0.314 41.746 42.059 0.003 0.000 0.939 84 L HN 0.044 nan 8.230 nan 0.000 0.451 85 K N 0.712 121.134 120.400 0.036 0.000 2.074 85 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 85 K C -0.646 176.027 176.600 0.122 0.000 1.048 85 K CA 1.643 57.970 56.287 0.066 0.000 0.926 85 K CB -0.712 31.804 32.500 0.026 0.000 0.713 85 K HN 0.171 nan 8.250 nan 0.000 0.444 86 P HA -0.111 nan 4.420 nan 0.000 0.218 86 P C 1.336 178.690 177.300 0.089 0.000 1.149 86 P CA 0.960 64.105 63.100 0.075 0.000 0.817 86 P CB 0.033 31.760 31.700 0.045 0.000 0.785 87 V N -1.146 118.830 119.914 0.102 0.000 2.323 87 V HA -0.239 3.880 4.120 -0.001 0.000 0.244 87 V C 2.488 178.671 176.094 0.149 0.000 1.041 87 V CA 1.565 63.929 62.300 0.107 0.000 1.025 87 V CB -1.550 30.329 31.823 0.094 0.000 0.656 87 V HN -0.018 nan 8.190 nan 0.000 0.451 88 Y N 1.592 121.924 120.300 0.053 0.000 2.128 88 Y HA -0.269 4.280 4.550 -0.003 0.000 0.284 88 Y C 2.348 178.279 175.900 0.052 0.000 1.154 88 Y CA 2.161 60.296 58.100 0.058 0.000 1.149 88 Y CB -0.270 38.213 38.460 0.039 0.000 0.976 88 Y HN 0.290 nan 8.280 nan 0.000 0.505 89 D N -0.845 119.673 120.400 0.197 0.000 2.219 89 D HA -0.143 4.497 4.640 -0.001 0.000 0.205 89 D C 2.359 178.673 176.300 0.023 0.000 0.970 89 D CA 1.427 55.481 54.000 0.091 0.000 0.851 89 D CB -0.383 40.486 40.800 0.114 0.000 0.943 89 D HN 0.487 nan 8.370 nan 0.000 0.488 90 S N -0.596 115.129 115.700 0.041 0.000 2.489 90 S HA -0.004 4.465 4.470 -0.001 0.000 0.228 90 S C 1.007 175.636 174.600 0.049 0.000 0.995 90 S CA -0.030 58.194 58.200 0.041 0.000 0.934 90 S CB -0.155 63.076 63.200 0.051 0.000 0.771 90 S HN 0.094 nan 8.310 nan 0.000 0.522 91 L N 2.817 124.046 121.223 0.010 0.000 2.421 91 L HA 0.371 4.711 4.340 -0.001 0.000 0.263 91 L C 0.583 177.414 176.870 -0.064 0.000 1.122 91 L CA -0.923 53.928 54.840 0.018 0.000 0.804 91 L CB 0.528 42.577 42.059 -0.017 0.000 1.150 91 L HN 0.383 nan 8.230 nan 0.000 0.457 92 D N 0.974 121.342 120.400 -0.054 0.000 2.377 92 D HA 0.095 4.735 4.640 -0.001 0.000 0.245 92 D C 0.750 176.952 176.300 -0.164 0.000 1.196 92 D CA -0.112 53.829 54.000 -0.098 0.000 0.962 92 D CB 1.446 42.182 40.800 -0.107 0.000 1.127 92 D HN 0.572 nan 8.370 nan 0.000 0.471 93 A N 0.964 123.700 122.820 -0.140 0.000 1.883 93 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 93 A C 2.395 179.870 177.584 -0.181 0.000 1.186 93 A CA 1.793 53.754 52.037 -0.127 0.000 0.624 93 A CB -0.985 17.988 19.000 -0.045 0.000 0.822 93 A HN 0.458 nan 8.150 nan 0.000 0.444 94 V N -0.043 119.699 119.914 -0.288 0.000 2.261 94 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 94 V C 2.640 178.406 176.094 -0.547 0.000 1.047 94 V CA 2.332 64.288 62.300 -0.573 0.000 1.015 94 V CB -0.842 30.523 31.823 -0.764 0.000 0.642 94 V HN 0.540 nan 8.190 nan 0.000 0.446 95 R N -0.398 119.855 120.500 -0.412 0.000 2.120 95 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 95 R C 2.512 178.673 176.300 -0.231 0.000 1.123 95 R CA 1.232 57.133 56.100 -0.332 0.000 0.975 95 R CB -0.363 29.846 30.300 -0.151 0.000 0.866 95 R HN 0.469 nan 8.270 nan 0.000 0.446 96 R N 0.373 120.743 120.500 -0.216 0.000 2.105 96 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 96 R C 2.310 178.577 176.300 -0.055 0.000 1.135 96 R CA 1.532 57.510 56.100 -0.203 0.000 0.967 96 R CB -0.358 29.681 30.300 -0.435 0.000 0.861 96 R HN 0.224 nan 8.270 nan 0.000 0.442 97 A N 0.921 123.668 122.820 -0.122 0.000 1.933 97 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 97 A C 2.327 179.819 177.584 -0.153 0.000 1.175 97 A CA 1.571 53.571 52.037 -0.062 0.000 0.628 97 A CB -0.531 18.516 19.000 0.078 0.000 0.814 97 A HN 0.408 nan 8.150 nan 0.000 0.444 98 A N -0.611 121.985 122.820 -0.375 0.000 1.933 98 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 98 A C 2.109 179.494 177.584 -0.330 0.000 1.175 98 A CA 1.690 53.366 52.037 -0.602 0.000 0.628 98 A CB -0.520 17.520 19.000 -1.599 0.000 0.814 98 A HN 0.607 nan 8.150 nan 0.000 0.444 99 L N -0.223 120.956 121.223 -0.074 0.000 2.109 99 L HA -0.004 4.336 4.340 -0.001 0.000 0.207 99 L C 2.160 179.101 176.870 0.119 0.000 1.086 99 L CA 1.445 56.423 54.840 0.231 0.000 0.760 99 L CB -0.340 41.934 42.059 0.357 0.000 0.910 99 L HN 0.423 nan 8.230 nan 0.000 0.437 100 I N -0.387 120.243 120.570 0.099 0.000 2.286 100 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 100 I C 2.349 178.502 176.117 0.060 0.000 1.115 100 I CA 1.200 62.542 61.300 0.071 0.000 1.392 100 I CB -0.607 37.421 38.000 0.047 0.000 1.065 100 I HN 0.415 nan 8.210 nan 0.000 0.418 101 N N 1.467 120.179 118.700 0.020 0.000 2.069 101 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 101 N C 1.965 177.543 175.510 0.113 0.000 1.031 101 N CA 1.815 54.895 53.050 0.051 0.000 0.852 101 N CB -0.119 38.391 38.487 0.039 0.000 1.018 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N -0.021 119.602 119.600 0.038 0.000 2.108 102 M HA -0.148 4.332 4.480 -0.001 0.000 0.261 102 M C 2.206 178.457 176.300 -0.083 0.000 1.066 102 M CA 1.147 56.380 55.300 -0.111 0.000 1.107 102 M CB -0.168 32.244 32.600 -0.314 0.000 1.356 102 M HN -0.038 nan 8.290 nan 0.000 0.406 103 V N -0.338 119.566 119.914 -0.017 0.000 2.427 103 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 103 V C 2.073 178.204 176.094 0.061 0.000 1.051 103 V CA 1.746 64.040 62.300 -0.009 0.000 1.048 103 V CB -0.735 31.084 31.823 -0.007 0.000 0.666 103 V HN 0.379 nan 8.190 nan 0.000 0.456 104 F N 0.513 120.448 119.950 -0.024 0.000 2.171 104 F HA -0.211 4.315 4.527 -0.002 0.000 0.300 104 F C 2.508 178.328 175.800 0.032 0.000 1.090 104 F CA 2.250 60.259 58.000 0.015 0.000 1.293 104 F CB -0.087 38.942 39.000 0.048 0.000 1.013 104 F HN 0.132 nan 8.300 nan 0.000 0.486 105 Q N 0.046 120.026 119.800 0.299 0.000 2.062 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.196 105 Q C 2.034 178.083 176.000 0.081 0.000 0.967 105 Q CA 1.815 57.754 55.803 0.227 0.000 0.832 105 Q CB -0.067 28.830 28.738 0.265 0.000 0.899 105 Q HN 0.610 nan 8.270 nan 0.000 0.442 106 M N -2.164 117.440 119.600 0.007 0.000 2.313 106 M HA 0.379 4.858 4.480 -0.001 0.000 0.273 106 M C 0.321 176.595 176.300 -0.043 0.000 1.049 106 M CA 0.597 55.883 55.300 -0.024 0.000 1.004 106 M CB 1.333 33.882 32.600 -0.084 0.000 1.461 106 M HN 0.113 nan 8.290 nan 0.000 0.514 107 G N 2.618 111.382 108.800 -0.059 0.000 2.716 107 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.686 107 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.686 107 G C 0.015 174.879 174.900 -0.059 0.000 1.337 107 G CA 0.132 45.194 45.100 -0.063 0.000 0.829 107 G HN 0.765 nan 8.290 nan 0.000 0.599 108 E N -0.191 119.976 120.200 -0.053 0.000 2.085 108 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 108 E C 2.221 178.802 176.600 -0.031 0.000 0.994 108 E CA 2.303 58.675 56.400 -0.047 0.000 0.801 108 E CB -0.385 29.287 29.700 -0.046 0.000 0.743 108 E HN 0.608 nan 8.360 nan 0.000 0.453 109 T N 0.321 114.861 114.554 -0.023 0.000 2.708 109 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 109 T C 1.837 176.548 174.700 0.019 0.000 1.037 109 T CA 1.407 63.505 62.100 -0.003 0.000 1.146 109 T CB -0.814 68.052 68.868 -0.003 0.000 0.865 109 T HN 0.485 nan 8.240 nan 0.000 0.435 110 G N 1.187 109.995 108.800 0.013 0.000 2.459 110 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 110 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 110 G C 1.710 176.649 174.900 0.065 0.000 1.183 110 G CA 1.042 46.173 45.100 0.053 0.000 0.776 110 G HN 0.449 nan 8.290 nan 0.000 0.552 111 V N 1.587 121.455 119.914 -0.076 0.000 2.427 111 V HA -0.073 4.046 4.120 -0.001 0.000 0.248 111 V C 3.288 179.373 176.094 -0.015 0.000 1.051 111 V CA 1.760 63.946 62.300 -0.190 0.000 1.048 111 V CB -0.830 30.850 31.823 -0.238 0.000 0.666 111 V HN 0.470 nan 8.190 nan 0.000 0.456 112 A N 0.755 123.585 122.820 0.017 0.000 2.076 112 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 112 A C 2.254 179.891 177.584 0.088 0.000 1.160 112 A CA 1.616 53.676 52.037 0.039 0.000 0.653 112 A CB -0.893 18.117 19.000 0.017 0.000 0.801 112 A HN 0.561 nan 8.150 nan 0.000 0.455 113 G N -2.063 106.823 108.800 0.144 0.000 2.744 113 G HA2 0.125 4.084 3.960 -0.001 0.000 0.211 113 G HA3 0.125 4.084 3.960 -0.001 0.000 0.211 113 G C 0.234 175.246 174.900 0.188 0.000 1.143 113 G CA -0.031 45.159 45.100 0.151 0.000 0.788 113 G HN 0.345 nan 8.290 nan 0.000 0.534 114 F N 2.059 121.989 119.950 -0.034 0.000 2.660 114 F HA 0.273 4.799 4.527 -0.002 0.000 0.342 114 F C 1.880 177.659 175.800 -0.034 0.000 1.195 114 F CA -0.729 57.252 58.000 -0.033 0.000 1.300 114 F CB -0.224 38.741 39.000 -0.058 0.000 1.616 114 F HN -0.086 nan 8.300 nan 0.000 0.592 115 T N -0.289 114.316 114.554 0.086 0.000 2.635 115 T HA -0.252 4.098 4.350 -0.001 0.000 0.267 115 T C 2.055 176.771 174.700 0.027 0.000 1.040 115 T CA 1.852 63.978 62.100 0.043 0.000 1.156 115 T CB -0.064 68.811 68.868 0.012 0.000 0.863 115 T HN 0.365 nan 8.240 nan 0.000 0.430 116 N N 1.079 119.784 118.700 0.009 0.000 2.120 116 N HA -0.050 4.689 4.740 -0.001 0.000 0.188 116 N C 2.201 177.715 175.510 0.007 0.000 1.024 116 N CA 1.143 54.191 53.050 -0.003 0.000 0.852 116 N CB -0.564 37.911 38.487 -0.021 0.000 1.003 116 N HN 0.284 nan 8.380 nan 0.000 0.424 117 S N 1.376 117.104 115.700 0.045 0.000 2.368 117 S HA 0.037 4.507 4.470 -0.001 0.000 0.225 117 S C 2.191 176.780 174.600 -0.018 0.000 1.030 117 S CA 0.503 58.726 58.200 0.038 0.000 0.999 117 S CB -0.256 63.026 63.200 0.136 0.000 0.844 117 S HN 0.226 nan 8.310 nan 0.000 0.459 118 L N 1.147 122.376 121.223 0.011 0.000 2.013 118 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 118 L C 2.774 179.632 176.870 -0.021 0.000 1.073 118 L CA 1.576 56.410 54.840 -0.010 0.000 0.753 118 L CB -0.454 41.617 42.059 0.021 0.000 0.890 118 L HN 0.283 nan 8.230 nan 0.000 0.432 119 R N 0.041 120.530 120.500 -0.018 0.000 2.092 119 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 119 R C 2.273 178.535 176.300 -0.062 0.000 1.119 119 R CA 1.428 57.508 56.100 -0.033 0.000 0.970 119 R CB -0.127 30.156 30.300 -0.029 0.000 0.864 119 R HN 0.293 nan 8.270 nan 0.000 0.440 120 M N 0.382 119.943 119.600 -0.066 0.000 2.132 120 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 120 M C 2.175 178.388 176.300 -0.146 0.000 1.065 120 M CA 1.443 56.682 55.300 -0.102 0.000 1.122 120 M CB -0.083 32.474 32.600 -0.072 0.000 1.365 120 M HN 0.169 nan 8.290 nan 0.000 0.411 121 L N -0.445 120.724 121.223 -0.091 0.000 2.046 121 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 121 L C 2.618 179.437 176.870 -0.085 0.000 1.077 121 L CA 1.441 56.259 54.840 -0.038 0.000 0.747 121 L CB -0.720 41.327 42.059 -0.021 0.000 0.896 121 L HN 0.408 nan 8.230 nan 0.000 0.432 122 Q N -0.032 119.731 119.800 -0.061 0.000 2.135 122 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 122 Q C 2.054 177.981 176.000 -0.122 0.000 0.981 122 Q CA 1.504 57.277 55.803 -0.050 0.000 0.856 122 Q CB 0.079 28.802 28.738 -0.026 0.000 0.902 122 Q HN 0.545 nan 8.270 nan 0.000 0.425 123 Q N -0.248 119.446 119.800 -0.176 0.000 2.444 123 Q HA -0.020 4.319 4.340 -0.001 0.000 0.206 123 Q C -0.334 175.437 176.000 -0.381 0.000 0.948 123 Q CA 0.398 56.073 55.803 -0.214 0.000 0.946 123 Q CB 0.398 29.027 28.738 -0.182 0.000 1.027 123 Q HN 0.239 nan 8.270 nan 0.000 0.513 124 K N -0.006 119.990 120.400 -0.674 0.000 3.230 124 K HA -0.183 4.137 4.320 -0.001 0.000 0.285 124 K C -0.623 175.160 176.600 -1.361 0.000 1.196 124 K CA 0.502 55.929 56.287 -1.433 0.000 0.838 124 K CB -1.415 30.550 32.500 -0.891 0.000 1.262 124 K HN 0.231 nan 8.250 nan 0.000 0.492 125 R N 0.497 120.524 120.500 -0.788 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 125 R C 0.717 176.875 176.300 -0.237 0.000 1.421 125 R CA -0.313 55.531 56.100 -0.427 0.000 1.444 125 R CB -0.205 29.956 30.300 -0.231 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.742 122.043 121.300 0.002 0.000 2.333 126 W HA -0.179 4.481 4.660 0.000 0.000 0.316 126 W C 1.298 177.828 176.519 0.020 0.000 1.215 126 W CA 0.390 57.745 57.345 0.016 0.000 1.278 126 W CB -0.077 29.402 29.460 0.032 0.000 1.154 126 W HN 0.362 nan 8.180 nan 0.000 0.486 127 D N 0.341 120.872 120.400 0.219 0.000 2.117 127 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 127 D C 1.786 178.136 176.300 0.083 0.000 0.987 127 D CA 1.565 55.645 54.000 0.134 0.000 0.829 127 D CB -0.502 40.353 40.800 0.091 0.000 0.961 127 D HN 0.283 nan 8.370 nan 0.000 0.460 128 E N 0.546 120.774 120.200 0.046 0.000 2.077 128 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 128 E C 2.084 178.699 176.600 0.026 0.000 0.989 128 E CA 1.131 57.540 56.400 0.015 0.000 0.800 128 E CB -0.098 29.590 29.700 -0.020 0.000 0.746 128 E HN 0.218 nan 8.360 nan 0.000 0.452 129 A N 1.399 124.245 122.820 0.044 0.000 1.933 129 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 129 A C 2.391 180.021 177.584 0.077 0.000 1.175 129 A CA 1.644 53.707 52.037 0.043 0.000 0.628 129 A CB -0.695 18.339 19.000 0.057 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.444 130 A N -0.732 122.156 122.820 0.114 0.000 1.902 130 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 130 A C 2.236 179.861 177.584 0.069 0.000 1.181 130 A CA 1.749 53.864 52.037 0.130 0.000 0.623 130 A CB -0.841 18.245 19.000 0.144 0.000 0.818 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 V N 1.019 120.956 119.914 0.039 0.000 2.358 131 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 131 V C 2.477 178.564 176.094 -0.011 0.000 1.047 131 V CA 2.056 64.351 62.300 -0.008 0.000 1.035 131 V CB -0.796 31.023 31.823 -0.006 0.000 0.658 131 V HN 0.754 nan 8.190 nan 0.000 0.452 132 N N 0.113 118.824 118.700 0.018 0.000 2.244 132 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 132 N C 1.867 177.420 175.510 0.072 0.000 1.016 132 N CA 1.139 54.200 53.050 0.019 0.000 0.866 132 N CB -0.017 38.482 38.487 0.021 0.000 0.980 132 N HN 0.428 nan 8.380 nan 0.000 0.430 133 L N 0.802 122.115 121.223 0.150 0.000 2.131 133 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 133 L C 2.442 179.503 176.870 0.318 0.000 1.092 133 L CA 1.086 56.136 54.840 0.350 0.000 0.759 133 L CB -0.325 41.995 42.059 0.436 0.000 0.903 133 L HN 0.162 nan 8.230 nan 0.000 0.435 134 A N -0.522 122.307 122.820 0.015 0.000 2.168 134 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 134 A C 1.268 178.683 177.584 -0.282 0.000 1.152 134 A CA 0.657 52.448 52.037 -0.410 0.000 0.716 134 A CB -0.255 18.264 19.000 -0.801 0.000 0.794 134 A HN 0.262 nan 8.150 nan 0.000 0.465 135 K N 1.828 122.181 120.400 -0.077 0.000 2.502 135 K HA 0.241 4.561 4.320 -0.001 0.000 0.244 135 K C -0.605 176.009 176.600 0.024 0.000 1.249 135 K CA 0.235 56.500 56.287 -0.036 0.000 1.193 135 K CB -0.186 32.287 32.500 -0.046 0.000 1.674 135 K HN 0.496 nan 8.250 nan 0.000 0.302 136 S N -1.163 114.615 115.700 0.129 0.000 2.565 136 S HA 0.270 4.740 4.470 -0.001 0.000 0.269 136 S C 0.517 175.277 174.600 0.267 0.000 1.153 136 S CA -1.171 57.138 58.200 0.182 0.000 0.835 136 S CB 1.992 65.414 63.200 0.369 0.000 1.122 136 S HN 0.477 nan 8.310 nan 0.000 0.462 137 R N -0.059 120.577 120.500 0.226 0.000 2.091 137 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 137 R C 1.867 178.359 176.300 0.320 0.000 1.136 137 R CA 2.128 58.363 56.100 0.224 0.000 0.959 137 R CB -0.504 29.906 30.300 0.182 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.740 122.175 121.300 0.225 0.000 2.304 138 W HA -0.322 4.338 4.660 0.000 0.000 0.315 138 W C 1.883 178.528 176.519 0.209 0.000 1.233 138 W CA 1.985 59.471 57.345 0.235 0.000 1.261 138 W CB -0.996 28.679 29.460 0.357 0.000 1.150 138 W HN 0.237 nan 8.180 nan 0.000 0.494 139 Y N 1.428 121.743 120.300 0.025 0.000 2.200 139 Y HA -0.194 4.355 4.550 -0.001 0.000 0.290 139 Y C 2.160 177.975 175.900 -0.142 0.000 1.137 139 Y CA 2.699 60.630 58.100 -0.282 0.000 1.163 139 Y CB -0.973 37.428 38.460 -0.099 0.000 0.988 139 Y HN -0.001 nan 8.280 nan 0.000 0.518 140 N N -0.561 118.203 118.700 0.106 0.000 2.309 140 N HA -0.157 4.583 4.740 -0.001 0.000 0.182 140 N C 1.618 177.082 175.510 -0.076 0.000 1.018 140 N CA 1.142 54.193 53.050 0.003 0.000 0.876 140 N CB -0.033 38.520 38.487 0.110 0.000 0.972 140 N HN 0.352 nan 8.380 nan 0.000 0.434 141 Q N -0.492 119.288 119.800 -0.034 0.000 2.123 141 Q HA 0.062 4.402 4.340 -0.001 0.000 0.196 141 Q C 0.458 176.407 176.000 -0.084 0.000 0.958 141 Q CA 1.074 56.861 55.803 -0.026 0.000 0.841 141 Q CB -0.032 28.738 28.738 0.053 0.000 0.915 141 Q HN 0.414 nan 8.270 nan 0.000 0.455 142 T N -1.726 112.733 114.554 -0.159 0.000 3.410 142 T HA 0.303 4.652 4.350 -0.001 0.000 0.328 142 T C -2.332 172.137 174.700 -0.384 0.000 1.567 142 T CA -1.577 60.408 62.100 -0.191 0.000 1.626 142 T CB 1.366 70.186 68.868 -0.080 0.000 0.939 142 T HN -0.099 nan 8.240 nan 0.000 0.656 143 P HA -0.077 nan 4.420 nan 0.000 0.216 143 P C 1.200 178.224 177.300 -0.460 0.000 1.153 143 P CA 1.069 63.746 63.100 -0.705 0.000 0.848 143 P CB 0.196 31.529 31.700 -0.613 0.000 0.787 144 N N -0.229 118.303 118.700 -0.281 0.000 2.120 144 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 144 N C 1.967 177.373 175.510 -0.174 0.000 1.024 144 N CA 0.968 53.902 53.050 -0.194 0.000 0.852 144 N CB -0.823 37.583 38.487 -0.134 0.000 1.003 144 N HN 0.165 nan 8.380 nan 0.000 0.424 145 R N 0.685 121.092 120.500 -0.155 0.000 2.075 145 R HA 0.040 4.379 4.340 -0.001 0.000 0.232 145 R C 1.935 178.174 176.300 -0.102 0.000 1.126 145 R CA 1.234 57.292 56.100 -0.070 0.000 0.963 145 R CB -0.220 30.094 30.300 0.022 0.000 0.858 145 R HN 0.180 nan 8.270 nan 0.000 0.435 146 A N 1.464 124.069 122.820 -0.359 0.000 1.908 146 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 146 A C 2.007 179.446 177.584 -0.242 0.000 1.181 146 A CA 1.629 53.252 52.037 -0.689 0.000 0.627 146 A CB -0.355 17.791 19.000 -1.423 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.445 147 K N -0.705 119.603 120.400 -0.153 0.000 2.097 147 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 147 K C 2.308 178.908 176.600 0.000 0.000 1.049 147 K CA 1.414 57.700 56.287 -0.002 0.000 0.933 147 K CB -0.184 32.300 32.500 -0.026 0.000 0.717 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.362 120.825 120.500 -0.061 0.000 2.081 148 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 148 R C 2.302 178.663 176.300 0.101 0.000 1.131 148 R CA 1.199 57.238 56.100 -0.102 0.000 0.960 148 R CB -0.362 29.705 30.300 -0.387 0.000 0.856 148 R HN 0.010 nan 8.270 nan 0.000 0.436 149 V N 1.297 121.336 119.914 0.208 0.000 2.358 149 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 149 V C 2.239 178.493 176.094 0.267 0.000 1.047 149 V CA 1.537 63.998 62.300 0.269 0.000 1.035 149 V CB -0.352 31.748 31.823 0.461 0.000 0.658 149 V HN 0.259 nan 8.190 nan 0.000 0.452 150 I N 0.065 120.852 120.570 0.362 0.000 2.208 150 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 150 I C 2.525 178.794 176.117 0.254 0.000 1.097 150 I CA 1.872 63.412 61.300 0.399 0.000 1.363 150 I CB -0.590 37.591 38.000 0.301 0.000 1.051 150 I HN 0.283 nan 8.210 nan 0.000 0.413 151 T N -0.078 114.563 114.554 0.144 0.000 2.881 151 T HA -0.141 4.208 4.350 -0.001 0.000 0.270 151 T C 1.862 176.580 174.700 0.029 0.000 1.068 151 T CA 1.795 63.942 62.100 0.078 0.000 1.131 151 T CB -0.227 68.665 68.868 0.041 0.000 0.871 151 T HN 0.395 nan 8.240 nan 0.000 0.479 152 T N 1.463 116.025 114.554 0.012 0.000 2.737 152 T HA -0.009 4.340 4.350 -0.001 0.000 0.265 152 T C 1.504 176.078 174.700 -0.212 0.000 1.038 152 T CA 0.951 62.963 62.100 -0.147 0.000 1.144 152 T CB -0.401 68.353 68.868 -0.191 0.000 0.866 152 T HN 0.276 nan 8.240 nan 0.000 0.434 153 F N 1.239 121.139 119.950 -0.083 0.000 2.234 153 F HA 0.149 4.675 4.527 -0.001 0.000 0.299 153 F C 2.545 178.218 175.800 -0.211 0.000 1.087 153 F CA 0.459 58.378 58.000 -0.135 0.000 1.340 153 F CB -0.371 38.658 39.000 0.048 0.000 1.031 153 F HN -0.030 nan 8.300 nan 0.000 0.500 154 R N -0.119 120.453 120.500 0.120 0.000 2.075 154 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 154 R C 2.101 178.323 176.300 -0.130 0.000 1.126 154 R CA 2.018 58.158 56.100 0.067 0.000 0.963 154 R CB -0.337 30.031 30.300 0.113 0.000 0.858 154 R HN 0.402 nan 8.270 nan 0.000 0.435 155 T N -4.567 109.888 114.554 -0.165 0.000 3.037 155 T HA 0.185 4.534 4.350 -0.001 0.000 0.252 155 T C 1.332 175.842 174.700 -0.316 0.000 1.073 155 T CA 0.552 62.532 62.100 -0.199 0.000 1.091 155 T CB 0.651 69.452 68.868 -0.112 0.000 0.935 155 T HN 0.370 nan 8.240 nan 0.000 0.488 156 G N 1.787 110.341 108.800 -0.409 0.000 2.155 156 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.257 156 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.257 156 G C 0.264 174.926 174.900 -0.398 0.000 0.983 156 G CA 0.837 45.664 45.100 -0.454 0.000 0.676 156 G HN 1.228 nan 8.290 nan 0.000 0.528 157 T N -4.653 109.699 114.554 -0.338 0.000 2.888 157 T HA 0.586 4.935 4.350 -0.001 0.000 0.288 157 T C 0.322 174.837 174.700 -0.309 0.000 1.063 157 T CA -0.492 61.436 62.100 -0.287 0.000 1.010 157 T CB 1.340 70.149 68.868 -0.099 0.000 1.214 157 T HN 0.293 nan 8.240 nan 0.000 0.533 158 W N 0.389 121.689 121.300 0.000 0.000 3.325 158 W HA 0.252 4.912 4.660 -0.001 0.000 0.370 158 W C 0.782 177.361 176.519 0.100 0.000 1.169 158 W CA -0.601 56.780 57.345 0.061 0.000 1.874 158 W CB 0.105 29.582 29.460 0.029 0.000 1.076 158 W HN 0.723 nan 8.180 nan 0.000 0.684 159 D N 0.720 121.247 120.400 0.212 0.000 2.190 159 D HA -0.211 4.428 4.640 -0.001 0.000 0.200 159 D C 2.185 178.554 176.300 0.115 0.000 0.992 159 D CA 1.570 55.656 54.000 0.142 0.000 0.854 159 D CB -0.493 40.347 40.800 0.067 0.000 0.936 159 D HN 0.230 nan 8.370 nan 0.000 0.462 160 A N -0.420 122.464 122.820 0.107 0.000 2.121 160 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 160 A C 1.398 178.874 177.584 -0.179 0.000 1.154 160 A CA 0.773 52.771 52.037 -0.065 0.000 0.679 160 A CB -0.535 18.387 19.000 -0.130 0.000 0.795 160 A HN 0.262 nan 8.150 nan 0.000 0.458 161 Y N -0.190 120.181 120.300 0.120 0.000 2.449 161 Y HA 0.218 4.767 4.550 -0.001 0.000 0.254 161 Y C 0.879 176.805 175.900 0.043 0.000 1.140 161 Y CA 0.064 58.219 58.100 0.091 0.000 1.272 161 Y CB 0.273 38.810 38.460 0.130 0.000 1.114 161 Y HN 0.172 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.488 120.400 0.147 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.550 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543